Bottlebrush polymers, densely grafted macromolecules to a backbone, have been known to have enhanced mechanical properties compared with linear molecules, thus have been considered as promising candidates for application in photonic, and lithography, and drug delivery. Here, we present our efforts to develop a numerical model describing bottlebrushes faithfully in the framework of coarse-grained simulations. We estimate the persistence length of the bottlebrush homopolymers in the melt using a coarse-grained model. Especially, in order to capture the crowding of densely packed side chains, we introduced different length scales in representing backbone beads and side chains. The model is validated by predicting the persistence lengths and side chain conformations of bottlebrush homopolymers in the melt under varying grafting densities and side chain lengths. Furthermore, the model is applied to predict bottlebrush copolymer’s equilibrium behaviors under various chain architectures.

Coarse-grained simulations of bottlebrush copolymers

ACS Spring Meeting 2021

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